7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C16H17NO3S — CID 61301855

IUPAC7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2
InChIInChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2
InChIKeyLALFGMMENZZTAN-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.49
Rot. Bonds4

About 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 61301855) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID61301855
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2
InChIInChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2
InChIKeyLALFGMMENZZTAN-UHFFFAOYSA-N
XLogP2.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-Methyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamine
CID 5136721
3-benzylsulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2975709
4,5-dimethoxy-2-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090837
Methanesulfonic acid--3-methoxy-4-(4-phenylbutoxy)aniline (1/1)
CID 27228
2-(benzylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 977365
Cambridge id 5788145
CID 2868469
(7-Propyl-2,3-dihydro-1,4-benzodioxin-6-yl)amine hydrochloride
CID 2868470
7-Methyl-2,2,3-trifluoro-2,3-dihydro-1,4-benzodioxin-6-amine
CID 59848973
8-[(3-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-5-amine
CID 167449634
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylmethanesulfonamide
CID 4088618
6-Allyl-7-amino-1,4-benzodioxane
CID 129796197
6,7-dimethoxy-3,4-dihydro-1H-2lambda6,1-benzothiazine 2,2-dioxide
CID 162419435

Frequently Asked Questions

What is the IUPAC name of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 61301855) is 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1CS(=O)Cc1ccccc1)OCCO2.
What is the InChIKey of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is LALFGMMENZZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c17-14-9-16-15(19-6-7-20-16)8-13(14)11-21(18)10-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11,17H2.
What are the key properties of 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 303.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 61301855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).